4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 445067
• 分子式: C20H20N8
• 平均质量: 372.4264
• 单一同位素质量: 372.18109268
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1cc(ncc1)NC)C1Cc2c(C1)cccc2
• Canonical SMILES: CNc1nccc(c1)c1nc(nn1C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C20H20N8/c1-21-18-10-16(6-7-23-18)20-25-19(11-27-13-22-12-24-27)26-28(20)17-8-14-4-2-3-5-15(14)9-17/h2-7,10,12-13,17H,8-9,11H2,1H3,(H,21,23)
• InChIKey: SJKXHSLPVHIITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-methylpyridin-2-amine
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3080194
• LogD (pH = 7.4): 2.545412
• Log P: 2.5495245
• 摩尔折射率: 142.1357 cm^3
• 极化性: 40.038853 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.17
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5